1-[1-(5-fluoro-2-methoxybenzoyl)piperidin-3-yl]-2-phenylethan-1-one

• ChemBase编号: 680056
• 分子式: C21H22FNO3
• 平均质量: 355.4026832
• 单一同位素质量: 355.15837179
• SMILES: C(=O)(c1c(ccc(c1)F)OC)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCCC(C1)C(=O)Cc1ccccc1)F
• InChI: InChI=1S/C21H22FNO3/c1-26-20-10-9-17(22)13-18(20)21(25)23-11-5-8-16(14-23)19(24)12-15-6-3-2-4-7-15/h2-4,6-7,9-10,13,16H,5,8,11-12,14H2,1H3
• InChIKey: YCMCMGDCGDBSEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-fluoro-2-methoxybenzoyl)piperidin-3-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[1-(5-fluoro-2-methoxybenzoyl)piperidin-3-yl]-2-phenylethanone
• 别名: 1-[1-(5-fluoro-2-methoxybenzoyl)-3-piperidinyl]-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.395801
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6492524
• LogD (pH = 7.4): 3.6492524
• Log P: 3.6492524
• 摩尔折射率: 98.1103 cm^3
• 极化性: 37.173466 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.22
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5